1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C16H13FN4S — CID 18083211

IUPAC1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4S/c1-10(11-6-8-12(17)9-7-11)22-16-20-19-15-18-13-4-2-3-5-14(13)21(15)16/h2-10H,1H3,(H,18,19)
InChIKeyIXIZJXGTTCUKBI-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.20
Rot. Bonds3

About 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 18083211) has the molecular formula C16H13FN4S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID18083211
Molecular FormulaC16H13FN4S
Molecular Weight312.37 g/mol
Exact Mass312.08
IUPAC Name1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4S/c1-10(11-6-8-12(17)9-7-11)22-16-20-19-15-18-13-4-2-3-5-14(13)21(15)16/h2-10H,1H3,(H,18,19)
InChIKeyIXIZJXGTTCUKBI-UHFFFAOYSA-N
XLogP4.20
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 18083211) is 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is CC(Sc1n[nH]c2nc3ccccc3n12)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is IXIZJXGTTCUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4S/c1-10(11-6-8-12(17)9-7-11)22-16-20-19-15-18-13-4-2-3-5-14(13)21(15)16/h2-10H,1H3,(H,18,19).
What are the key properties of 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 312.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 18083211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).